1-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-propylimidazolidine-2,4,5-trione

C19H22N4O3S — CID 18093302

IUPAC1-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-propylimidazolidine-2,4,5-trione
SMILESCCCN1C(=O)C(=O)N(CN2CCCCC2c2nc3ccccc3s2)C1=O
InChIInChI=1S/C19H22N4O3S/c1-2-10-22-17(24)18(25)23(19(22)26)12-21-11-6-5-8-14(21)16-20-13-7-3-4-9-15(13)27-16/h3-4,7,9,14H,2,5-6,8,10-12H2,1H3
InChIKeyBESUDQRPBWSBQJ-UHFFFAOYSA-N
MW386.48 g/mol
LogP2.98
Rot. Bonds5

About 1-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-propylimidazolidine-2,4,5-trione

1-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-propylimidazolidine-2,4,5-trione (PubChem CID 18093302) has the molecular formula C19H22N4O3S and a molecular weight of 386.48 g/mol. Its IUPAC name is 1-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-propylimidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-propylimidazolidine-2,4,5-trione
PubChem CID18093302
Molecular FormulaC19H22N4O3S
Molecular Weight386.48 g/mol
Exact Mass386.14
IUPAC Name1-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-propylimidazolidine-2,4,5-trione
SMILESCCCN1C(=O)C(=O)N(CN2CCCCC2c2nc3ccccc3s2)C1=O
InChIInChI=1S/C19H22N4O3S/c1-2-10-22-17(24)18(25)23(19(22)26)12-21-11-6-5-8-14(21)16-20-13-7-3-4-9-15(13)27-16/h3-4,7,9,14H,2,5-6,8,10-12H2,1H3
InChIKeyBESUDQRPBWSBQJ-UHFFFAOYSA-N
XLogP2.98
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

1-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione
CID 9244285
3-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione
CID 31388680
1-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-methylimidazole-2-thione
CID 9330282
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 9135130
3-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-benzoxazol-2-one
CID 9330458
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-piperidin-1-ylethanone
CID 9135313
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(methylcarbamoyl)acetamide
CID 9135558
3-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione
CID 31475426
3-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione
CID 31475425
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(butylcarbamoyl)acetamide
CID 9136079
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 9135310
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 78790074

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-propylimidazolidine-2,4,5-trione?
The IUPAC name of 1-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-propylimidazolidine-2,4,5-trione (CID 18093302) is 1-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-propylimidazolidine-2,4,5-trione.
What is the SMILES notation for 1-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-propylimidazolidine-2,4,5-trione?
The canonical SMILES for 1-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-propylimidazolidine-2,4,5-trione is CCCN1C(=O)C(=O)N(CN2CCCCC2c2nc3ccccc3s2)C1=O.
What is the InChIKey of 1-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-propylimidazolidine-2,4,5-trione?
The InChIKey is BESUDQRPBWSBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S/c1-2-10-22-17(24)18(25)23(19(22)26)12-21-11-6-5-8-14(21)16-20-13-7-3-4-9-15(13)27-16/h3-4,7,9,14H,2,5-6,8,10-12H2,1H3.
What are the key properties of 1-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-propylimidazolidine-2,4,5-trione?
1-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-propylimidazolidine-2,4,5-trione has a molecular weight of 386.48 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-propylimidazolidine-2,4,5-trione is sourced from PubChem (CID 18093302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).